(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C18H17F3N4O2 — CID 176734293

IUPAC(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)14-4-1-12(2-5-14)3-6-16(26)22-10-17(27)25-8-7-15-13(11-25)9-23-24-15/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,24)/b6-3+
InChIKeyKHPVXXVLLOIOMV-ZZXKWVIFSA-N
MW378.35 g/mol
LogP2.14
Rot. Bonds4

About (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734293) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734293
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)14-4-1-12(2-5-14)3-6-16(26)22-10-17(27)25-8-7-15-13(11-25)9-23-24-15/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,24)/b6-3+
InChIKeyKHPVXXVLLOIOMV-ZZXKWVIFSA-N
XLogP2.14
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 67977926
N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]piperazin-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 16191596
6-[5-(1-benzyl-2-oxo-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1H-pyrimidin-2-one
CID 122186071
5-[5-(1-Benzyl-2-oxo-4-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-methylpyridin-2-one
CID 122186072
N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 48427040
3-acetamido-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
CID 51084874
2-(dimethylamino)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-ethanone
CID 53185492
6-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyrimidine-2,4-dione
CID 56738859
1-[2-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 56744336
2-phenyl-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one
CID 56750878
(2S)-2-amino-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56753036
(2R)-2-amino-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56754211

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734293) is (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is KHPVXXVLLOIOMV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)14-4-1-12(2-5-14)3-6-16(26)22-10-17(27)25-8-7-15-13(11-25)9-23-24-15/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,24)/b6-3+.
What are the key properties of (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 378.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).